N-((3S,5S,7S)-Adamantan-1-yl)-8-((4-methyl-5-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-4H-1,2,4-triazol-3-yl)-thio)octanamide

ID: ALA4066088

Chembl Id: CHEMBL4066088

PubChem CID: 102004313

Max Phase: Preclinical

Molecular Formula: C31H42N6O2S

Molecular Weight: 562.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C31H42N6O2S/c1-36-27(17-26-24-10-7-8-11-25(24)29(39)37(2)35-26)33-34-30(36)40-13-9-5-3-4-6-12-28(38)32-31-18-21-14-22(19-31)16-23(15-21)20-31/h7-8,10-11,21-23H,3-6,9,12-20H2,1-2H3,(H,32,38)

Standard InChI Key:  RJMLYCORZKRRBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4066088

   N-(1-adamantyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 562.78

Molecular Weight (Monoisotopic): 562.3090

AlogP: 5.17

#Rotatable Bonds: 12

Polar Surface Area: 94.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.33

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -1.44

References

1. Quéméner A, Maillasson M, Arzel L, Sicard B, Vomiandry R, Mortier E, Dubreuil D, Jacques Y, Lebreton J, Mathé-Allainmat M..  (2017)  Discovery of a Small-Molecule Inhibitor of Interleukin 15: Pharmacophore-Based Virtual Screening and Hit Optimization.,  60  (14): [PMID:28657314] [10.1021/acs.jmedchem.7b00485]

Source

Source(1):

• Scientific Literature